LAMMPS (8 Jul 2015)
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

comm_modify vel yes
read_data data.ethanol
  orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
  5 = max # of 1-2 neighbors
  6 = max # of 1-3 neighbors
  10 = max # of 1-4 neighbors
  11 = max # of special neighbors

pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES

neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
  250 = # of size 2 clusters
  250 = # of size 3 clusters
  250 = # of size 4 clusters
  0 = # of frozen angles

fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
fix fLANG all langevin/drude 300 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
fix fLANG all langevin/drude 300 100.0 200611 1 20.0 260514 zero yes
fix fNPH all nph iso ${vPRESS} ${vPRESS} 500.0
fix fNPH all nph iso 1 ${vPRESS} 500.0
fix fNPH all nph iso 1 1 500.0

compute cTEMP all temp/drude

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  G vector (1/distance) = 0.379738
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0289979
  estimated relative force accuracy = 8.73262e-05
  using double precision FFTs
  3d grid and FFT values/proc = 50653 27000
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  2 neighbor list requests
  update every 1 steps, delay 10 steps, check yes
  master list distance cutoff = 10
Memory usage per processor = 17.0416 Mbytes
Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume cTEMP[1] cTEMP[2] 
       0            0    13868.828    2013.3852    270.28772    11855.443     3145.896    51.880809 0.00019113234            0    8481.5109    514734.14   -514557.98    170217.61    22094.109    381.62759    10.134301 
      20     1.385576    10970.012    5646.6301    758.03417    5323.3819    2059.5936    2216.9884    125.92554            0    1728.6053    514096.92   -514904.65    75436.064     22442.45    899.51659    426.89782 
      40    2.8551838    8946.3004    5328.0205    715.26229    3618.2799    1462.1369    1696.2859    256.70292            0    1227.1291    513938.28   -514962.25    46638.926    23048.183    913.15135    252.56746 
      60     4.256644    7510.9138    4723.1153    634.05655    2787.7985    1200.8153    1745.4103    301.30777            0    557.91727    513950.17   -514967.82    37797.472    23517.111    840.69781    151.04819 
      80    5.6700039    6349.0396    4602.1226    617.81383     1746.917    881.77472    1380.8268    300.54011            0    204.13917    513929.54    -514949.9    33853.354    23924.249    841.20585    95.742025 
     100    7.1165569    5485.3222    4144.7402    556.41234     1340.582    784.84009    1301.8671    289.61557            0   -77.062714    514016.28   -514974.95    23857.465    24318.637    768.91722    59.825738 
     120     8.510273    4862.0053    3777.3363    507.09006     1084.669    621.87069    1297.2363    283.15963            0   -165.00092    514030.24   -514982.84    17467.301      24661.1    708.90876    35.503627 
     140      9.89271    4340.9652    3447.5936    462.82361     893.3716     643.1449    1248.6314    275.36087            0   -264.51028    513962.87   -514972.13    14982.178     24941.74    650.92753    23.297372 
     160    11.266981    3926.9368    3280.8104    440.43373    646.12637    590.77624    1125.7232     275.3221            0   -402.26335    514039.99   -514983.43    17555.529    25182.215    623.03896    13.767615 
     180    12.636709    3510.3411    3034.5182    407.37013    475.82289    580.88726    1065.7063    271.62555            0   -478.17514    514008.07   -514972.29    9901.7384    25408.806    577.95511    8.7953435 
     200    13.951961    3233.2057    2804.8754    376.54165    428.33026    560.57334    1096.7788    268.56938            0   -524.79217    514009.74   -514982.54    8543.4492     25602.16    535.31334    5.5723047 
     220       15.315    3020.0557    2679.3857    359.69523    340.66996    534.37676    1086.1078    252.72365            0   -554.44877    514000.87   -514978.96    7630.6161    25763.835     511.8744    4.1309201 
     240     16.66608    2817.6362    2557.8968     343.3859    259.73947    533.53125    1096.7513    235.23483            0   -594.78212    513968.14   -514979.14    6067.9397    25911.192    489.07601    2.9844639 
     260    18.020921    2631.1316    2460.4934    330.30994    170.63824    520.23801     1043.849    228.55335            0   -637.15729    514004.04   -514988.88    5635.1903    26047.493    470.67196     2.358136 
     280    19.327414    2462.7215     2379.403    319.42393    83.318543    525.36331    972.01762    226.26993            0   -624.36335    513966.76   -514982.73    4763.2439    26167.845    455.32938    1.8853017 
     300    20.664073     2314.007    2233.3945    299.82295    80.612529    521.07514    985.58156     216.6623            0   -622.92535    513969.51   -514989.29    3501.9257    26271.903    427.41388    1.7110326 
     320    21.998284    2171.6005    2216.0458    297.49398   -44.445373     513.1225    926.87268    206.39293            0   -647.39127    513946.45   -514989.89    3556.0249    26368.557    424.16134    1.5401544 
     340    23.295565    2048.7645    2103.0412    282.32362   -54.276671    517.24017    972.17593    198.86832            0   -648.49462    513890.61   -514984.68    3723.4258    26461.822    402.56097    1.3933654 
     360    24.639426     1940.255    2045.2119     274.5603   -104.95688     499.1817    932.32957     187.5616            0   -652.16846    513915.39   -514987.25     2301.433    26551.361    391.50737    1.3177372 
     380    25.919177    1826.4337    1933.9251    259.62057   -107.49138     518.5733    919.38362    182.08763            0   -651.72644    513909.35   -514985.16    2618.7931    26632.025    370.16974    1.3263382 
     400     27.23436    1760.0079    1974.3468    265.04699   -214.33884    494.88766    905.27809    184.94874            0   -673.15814     513861.2    -514987.5     2096.731    26707.742    377.93896    1.2790015 
     420     28.50932    1674.2459    1875.0429     251.7159   -200.79701    494.32791     919.1307    191.42967            0   -660.09631    513843.82   -514989.41    358.06627    26778.924     358.8831    1.3234648 
     440    29.823068    1636.3668    1886.8736    253.30412   -250.50682    501.37304    885.96911    179.94725            0   -646.55634    513813.44   -514984.68    465.97294    26842.197     361.1633    1.2949713 
     460    31.092765    1593.0934    1860.7484    249.79693   -267.65503    491.39115     906.9344    174.33035            0   -666.38274    513814.92   -514988.85    126.16052    26894.743     356.1632    1.2759204 
     480    32.406062    1505.0407    1837.1657    246.63106   -332.12503    509.85902    860.16645    173.43061            0    -651.2259    513765.85    -514990.2    1646.3283    26939.521     351.6473    1.2643358 
     500    33.677199    1442.2558     1798.394    241.42613   -356.13819    522.53768    861.77071    168.42903            0   -655.02572    513738.55    -514992.4    1526.9168     26984.71    344.22043    1.2508825 
     520     34.98888    1429.2148    1796.9298    241.22958   -367.71495    524.55666    871.69773    162.68814            0   -664.81406    513731.94   -514993.79   -680.86121    27027.519     343.9346    1.2628675 
     540    36.290854    1386.5466    1788.8853    240.14964   -402.33868    549.35219    874.93475    154.34652            0   -656.82759    513667.79   -514991.93   -112.10182    27063.585    342.37563    1.3021222 
     560     37.52542    1344.4167    1829.4102    245.58992   -484.99349    543.86102    827.43025    144.96524            0   -643.51447    513638.79   -514996.53    701.10406    27094.487    350.14354    1.3040182 
     580    38.796225    1286.7629     1718.567    230.70973   -431.80414    561.04865    874.04358    152.41827            0   -615.40981    513590.72   -514994.62    826.08615    27125.818    328.91939    1.2462575 
     600    40.032106    1275.3861    1701.9169    228.47454   -426.53082    558.07219    895.26591    163.23964            0   -608.79386    513561.43   -514995.74    284.53547    27152.441    325.68878    1.3366627 
     620    41.297358    1273.8918    1712.1906    229.85372   -438.29876    558.54787    859.08268    175.40704            0   -603.76978    513568.36   -514995.92   -799.98388     27171.09    327.70761    1.2215062 
     640    42.526453    1217.1518    1736.1072    233.06442   -518.95534    572.52862    823.16123     163.5653            0   -606.82177    513521.07   -514992.46   -528.59646    27187.499    332.28172    1.2466277 
     660    43.751388    1139.8934    1675.8281    224.97222   -535.93471     572.5104    829.99341    152.69698            0   -620.77477     513527.1   -514997.46    127.63393    27203.689    320.71564     1.270961 
     680    44.951294    1132.7801    1684.9691    226.19937   -552.18903    579.17897     824.9868    153.95243            0   -613.89121    513497.59      -514994   -375.69988    27217.538    322.46995     1.266406 
     700    46.114508    1123.7259    1689.7673     226.8435   -566.04141    579.34852    817.35591    160.76324            0   -604.95952    513473.67   -514992.22     539.9968    27228.562    323.38291    1.2824201 
     720    47.311101    1109.2452    1679.3944    225.45099   -570.14919    580.49864    815.37954    166.39557            0   -599.53737     513460.9   -514993.78     1379.628     27240.51    321.38269    1.3097525 
     740    48.482072    1103.9038    1664.1003    223.39782   -560.19651    598.28549    826.45607    162.40108            0   -577.67737    513419.55   -514989.21   -688.06905    27252.803    318.47888    1.2441535 
     760     49.66032    1069.6322    1656.8299    222.42181   -587.19776    602.32252    832.89566    153.82032            0   -575.90234    513395.07   -514995.41    40.843646    27264.248    317.07409    1.2699292 
     780    50.861186    1034.9853    1655.3151    222.21845    -620.3298    585.98097    809.14501    152.10567            0   -574.09092    513399.41   -514992.88   -542.13898    27275.872    316.80217    1.2268067 
     800    52.028532    1040.3169    1665.5678    223.59483   -625.25085    605.03042    803.57295    148.68705            0   -581.69335    513396.32   -514997.16     535.8591    27285.478    318.74392    1.2821524 
     820    53.219595    1058.9481    1736.3976     233.1034    -677.4495    598.69968    784.98413    145.24433            0   -598.32684    513390.35    -514998.4    661.30446    27295.669    332.34879    1.2200226 
     840     54.41621    1045.3784    1676.8277    225.10642    -631.4493    612.87881    813.63091    148.70121            0   -579.94856    513372.94   -514999.65   -709.36037     27305.36    320.91078    1.2627849 
     860    55.601647    1020.7309     1672.697    224.55189   -651.96607    601.90752    814.84165    150.80576            0   -580.50172    513365.58    -515004.6   -495.61008      27311.4    320.12878     1.239739 
     880    56.769503    989.87899    1623.5853    217.95888   -633.70636     614.6379    850.57766      146.023            0   -574.97001    513330.69   -515000.67    642.87966    27315.764    310.68993    1.2958041 
     900    57.983504    951.29928    1656.7713    222.41394   -705.47199    612.66694    803.70933    146.11306            0   -578.97014    513313.84   -515002.83    -24.66438    27323.702    317.06441    1.2662666 
     920    59.146542    990.23712    1682.9256    225.92504   -692.68849    625.49291    805.11902    145.39781            0   -566.50947     513298.1   -515000.28    -197.4677    27331.656    322.09842    1.2192545 
     940    60.311439    975.32007    1655.1496    222.19623   -679.82952    644.56888    830.44185    142.39994            0   -571.05582    513274.28   -515000.46    -57.36251    27336.591    316.75027    1.2738836 
     960    61.537265    970.70957    1646.9748     221.0988   -676.26523    621.55653    860.81553    137.50196            0   -570.35847    513277.66   -515003.44    356.66027    27339.657    315.18748    1.2637636 
     980    62.841358    922.60821    1622.7907     217.8522   -700.18247    618.71597    851.23286    133.07652            0   -567.79027    513264.96   -515000.37    5.1281321    27344.467    310.55109    1.2643077 
    1000    64.061049    903.52078     1692.943    227.26982    -789.4222    615.63909    786.17473     136.0751            0   -548.92889    513225.82   -515004.21   -1215.8274     27349.08    323.99743    1.2690479 
    1020    65.198298    880.82937    1611.9406    216.39562   -731.11119    641.95133    825.78985    138.47494            0   -548.19881    513212.76   -515001.89   -120.47994    27348.478    308.46852    1.2703282 
    1040    66.338573    859.35882    1637.2347    219.79124   -777.87584    642.91383    781.96671    129.07882            0   -535.68978    513205.22   -515001.36   -128.41699     27349.25     313.3121    1.2828435 
    1060    67.506762     843.6634    1588.9732    213.31236   -745.30982    645.93104    848.24527    128.71177            0   -531.00457    513167.02   -515004.21     111.3449    27352.063    304.04699    1.3138151 
    1080    68.625545    819.34273    1604.5527    215.40383   -785.20997    653.64454    797.74835    132.82208            0   -520.03981    513152.36   -515001.74   -705.09278    27353.042    307.03668     1.306641 
    1100    69.741567    799.10089    1574.7957    211.40909   -775.69478    654.13763    825.37479    142.68152            0   -514.52184     513120.3   -515003.67     1350.915    27353.287     301.3473    1.2713755 
    1120    70.887971    807.77511    1606.5291    215.66916   -798.75403       677.02    802.76738    138.71115            0   -519.19695    513103.61   -515001.67    551.01047    27358.309     307.4238    1.2874498 
    1140    72.009922    822.40019     1605.593    215.54349   -783.19283    664.08656    825.14971     139.5036            0    -525.0726     513119.2   -515006.06   -1500.6927    27365.732    307.25006    1.2741015 
    1160     73.11993    799.60355    1627.1824    218.44176   -827.57881    660.53797    810.61642    135.99659            0   -549.15929    513120.99   -515006.56   -463.83247     27365.87    311.39885    1.2506312 
    1180    74.237157    808.71869    1627.4862    218.48255   -818.76747    671.07453    814.08104    132.68184            0    -536.0374    513101.27   -515001.83   -1497.9686    27360.344    311.48219    1.1920705 
    1200    75.389495    800.76402    1602.0973     215.0742   -801.33325    661.27319    818.56681    137.56688            0   -528.29009    513116.11   -515006.56    727.09082    27352.249    306.62538    1.1680129 
    1220    76.512266    786.90424    1625.6159    218.23148    -838.7117    654.42667    808.06282    144.23638            0   -544.37793    513103.11   -515004.17    -1016.333    27347.251    311.10383    1.2383451 
    1240    77.618425    784.43915    1618.0202    217.21178   -833.58101    652.75565    810.84854    144.21786            0   -538.55907    513104.01   -515006.86   -1688.0609    27338.945    309.66351    1.2014646 
    1260    78.767789    792.64493    1616.6996    217.03449   -824.05464    659.33158    832.96211    136.95679            0   -535.25333     513087.8   -515005.85   -240.86746    27324.585    309.38787    1.2538953 
    1280    79.890153    772.02964    1579.0067     211.9744   -806.97707    680.62465    825.10068    128.65485            0   -522.39638     513085.1   -515004.06    1026.3484    27308.077    302.15133    1.2789362 
    1300    81.045542    794.71268    1640.9493    220.28991   -846.23661    653.48559     809.8286    126.57126            0   -529.35975       513101   -515007.77   -222.24259    27295.577    314.02093    1.2904787 
    1320    82.165808    784.00371    1619.7825    217.44836   -835.77876    666.10367     843.1839    129.04786            0   -537.48412    513064.75   -515001.38   -904.29245    27284.448    309.98624    1.2367093 
    1340    83.287128    768.52183    1621.7783    217.71629   -853.25649    658.65554    797.98287    135.92558            0   -517.31157    513072.35   -515000.86    556.43774    27269.699     310.3284    1.3310985 
    1360    84.450531    750.55548    1561.8653    209.67325   -811.30983    659.33682    849.22159    146.12076            0   -514.99584    513050.84   -515001.83    156.64838    27254.169    298.83628    1.3466087 
    1380    85.572197    744.55824    1600.9118    214.91506   -856.35357    669.28688    822.92318    135.57716            0   -509.75984    513027.33   -515001.71    395.88113    27246.862    306.32946    1.3282506 
    1400    86.727889    740.37698    1618.0191    217.21163    -877.6421    680.34192    804.16104    122.37614            0   -510.05578     513028.7   -515003.17   -1778.0909    27242.463    309.60983    1.3262175 
    1420    87.853329    707.95242    1606.2301    215.62901   -898.27766    681.75825    834.81666    117.56052            0   -511.14444    512980.84   -515002.11    132.87977     27231.78    307.36642    1.2875563 
    1440    88.999557     701.0459    1631.5857    219.03289   -930.53982    689.29026    778.55166    121.13791            0   -503.03703    512986.74   -515003.22    502.08629    27220.348    312.26072    1.2092436 
    1460    90.173845     691.9965    1611.7145    216.36527   -919.71797    691.89285    800.91685    123.97376            0   -504.76462    512970.72   -515002.46    530.64797     27214.26    308.41315    1.2983911 
    1480    91.318457     691.7249    1594.0369    213.99213   -902.31197    688.47809    838.61898    125.21502            0   -504.16566    512953.09   -515003.55   -1094.2326    27210.327    305.01536    1.3192889 
    1500    92.483926    665.64633    1571.5229    210.96973   -905.87653    681.91529    823.02708    127.30163            0   -506.25486    512973.62   -515005.48   -1022.5661    27200.233    300.72872    1.2507982 
    1520    93.612424    675.29951    1631.0635    218.96279   -955.76401    670.77264    825.29942    133.56984            0   -531.08736    512951.49   -515005.81   -389.61365    27187.165    312.13799    1.2620465 
    1540    94.741199    653.89323    1632.9694    219.21864   -979.07615    678.96106    792.69599    132.07987            0   -515.25022    512939.14    -515006.7   -1030.2457    27174.091    312.51532     1.234099 
    1560      95.9062    636.91726    1590.0999    213.46361   -953.18262    687.04134    809.44011    127.54619            0   -523.45302    512956.52   -515010.28   -951.93121    27155.942    304.27362     1.288966 
    1580    97.028125    627.56968    1601.8646    215.04297   -974.29496    686.96797    803.53231    128.08068            0   -517.28126    512935.11   -515010.71   -1043.2395    27131.362    306.54052    1.2619672 
    1600    98.159189    639.59673    1591.5973    213.66464   -952.00062    695.73225    820.03411    126.92265            0   -523.57295    512936.97   -515008.08   -516.36154    27101.901    304.53745    1.3431812 
    1620    99.322595    631.83759    1582.6681    212.46592   -950.83047    708.36138    817.50888    123.99588            0   -518.92537    512930.72   -515012.49   -2198.9765    27071.135    302.85679    1.2706043 
    1640    100.45901    621.88183    1569.4451     210.6908   -947.56326    703.57599    823.87187    132.80048            0   -497.70649    512900.32   -515010.43     -1335.78    27038.969    300.32548    1.2622751 
    1660    101.60839    642.07332    1595.5476    214.19493   -953.47423    705.46998    794.82235    141.09052            0   -484.29874    512898.11   -515008.66   -403.23344     27004.83    305.30235    1.3253687 
    1680    102.77636    620.05889     1604.721    215.42642   -984.66208    704.63874     808.2235    139.26176            0     -475.937    512849.25    -515010.1    -336.0674    26974.635    307.06907    1.3063348 
    1700     103.9216    625.14905     1627.936    218.54293   -1002.7869    700.41444    790.63143    141.47429            0   -472.95296    512847.83   -515010.18    432.43074    26948.842     311.5388    1.2611748 
    1720    105.07527    635.67026    1585.5068    212.84701   -949.83654    711.22133    826.38676    138.90157            0   -470.74615    512857.96   -515013.56   -927.08791    26927.403    303.39054    1.2949652 
    1740    106.19526    622.55036    1629.9419    218.81221   -1007.3915    701.72972    807.03841    133.88234            0   -462.62233    512821.73   -515009.15    60.724835    26906.734    311.91698    1.2759906 
    1760     107.3157    601.07861     1563.031    209.82973   -961.95237    721.05163    813.03641    135.83107            0    -472.1521    512852.13   -515011.85    1071.0762     26889.11    299.11764     1.211508 
    1780    108.47195    615.76689    1612.7311    216.50175   -996.96425    712.00335     812.2101    135.93651            0   -469.54632    512821.55   -515009.11   -1171.9908    26876.291    308.62781    1.2522701 
    1800    109.60652    590.39061    1576.6095    211.65259   -986.21891     706.7567    822.39219    137.15671            0   -470.15251    512825.84   -515008.21   -1051.5297      26860.1     301.6752    1.3176335 
    1820    110.78553    603.65994      1596.51    214.32414   -992.85007    711.49043    808.94991    132.38543            0   -461.89866    512827.37   -515011.15    180.50052     26844.34    305.50815    1.2756752 
    1840    111.93685    591.93917    1596.2013     214.2827   -1004.2621    720.41618    814.51338    137.96161            0    -460.4745    512793.12    -515009.8    605.10058     26833.73    305.47844    1.2069138 
    1860    113.12134     609.8248    1577.7772    211.80934   -967.95236    716.21723    808.30329    144.61624            0   -461.04538    512833.46   -515009.51   -1143.3982    26826.019    301.93343    1.2373879 
    1880     114.2602    614.25513     1599.756     214.7599   -985.50088    748.39555    792.89735    140.36606            0   -460.16996    512800.85   -515007.84   -261.10141    26816.306    306.15319    1.2225442 
    1900    115.40316    615.77501    1599.1853    214.68329   -983.41029    729.35936    798.81735    146.34452            0   -492.16069    512844.21   -515009.98    493.95161    26806.893    306.01603    1.2873103 
    1920    116.55442    628.99417    1652.3184    221.81616   -1023.3242    715.08536     813.8821    147.49091            0    -508.7856    512818.33   -515009.33   -2250.9701    26803.895    316.19125    1.3118467 
    1940    117.73809    613.28705     1595.717    214.21768   -982.42996    719.54904    821.80704     150.0739            0   -493.66309    512828.25   -515008.45   -2187.7221    26796.819    305.33907    1.3154875 
    1960    118.91834    594.22322    1584.9306    212.76966    -990.7074    717.75467    820.27772    151.35897            0   -491.90915    512819.49   -515007.68   -736.31063    26780.283    303.29276    1.2654066 
    1980    120.06148     614.4096    1572.4353    211.09222   -958.02568    732.31342    826.01815    154.79578            0   -487.35165    512824.93   -515008.73    39.731855    26764.092    300.89417    1.2728833 
    2000    121.20194    604.51985    1580.7247    212.20504   -976.20489    716.50209    820.59198    155.66948            0   -482.48478    512823.08   -515009.56   -465.82593    26752.509    302.47674    1.2881296 
Loop time of 121.202 on 1 procs for 2000 steps with 3000 atoms

Pair  time (%) = 58.9106 (48.6053)
Bond  time (%) = 7.9266 (6.53999)
Kspce time (%) = 14.2366 (11.7462)
Neigh time (%) = 1.79608 (1.48189)
Comm  time (%) = 0.562635 (0.464213)
Outpt time (%) = 0.0137095 (0.0113113)
Other time (%) = 37.7558 (31.1511)

Nlocal:    3000 ave 3000 max 3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10007 ave 10007 max 10007 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    720894 ave 720894 max 720894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 720894
Ave neighs/atom = 240.298
Ave special neighs/atom = 10.5
Neighbor list builds = 49
Dangerous builds = 0
